QBH
Summary
| Name: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one |
| Formula: | C29 H40 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 544.703 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one |
| OpenEye OEToolkits | 1.7.0 | (4S)-4-[[2-hydroxy-5-[[(3S,4S,5R)-4-hydroxy-1,1-dioxo-5-[(3-propan-2-ylphenyl)methylamino]thian-3-yl]methyl]phenyl]methyl]-3-propyl-1,3-oxazolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)C)C2)Cc3ccc(O)c(c3)CC4N(C(=O)OC4)CCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCN1[C@H](COC1=O)Cc2cc(C[C@@H]3C[S](=O)(=O)C[C@H](NCc4cccc(c4)C(C)C)[C@H]3O)ccc2O |
| SMILES | CACTVS | 3.370 | CCCN1[CH](COC1=O)Cc2cc(C[CH]3C[S](=O)(=O)C[CH](NCc4cccc(c4)C(C)C)[CH]3O)ccc2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCN1[C@H](COC1=O)Cc2cc(ccc2O)C[C@@H]3CS(=O)(=O)C[C@@H]([C@H]3O)NCc4cccc(c4)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCN1C(COC1=O)Cc2cc(ccc2O)CC3CS(=O)(=O)CC(C3O)NCc4cccc(c4)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H40N2O6S/c1-4-10-31-25(16-37-29(31)34)14-23-11-20(8-9-27(23)32)12-24-17-38(35,36)18-26(28(24)33)30-15-21-6-5-7-22(13-21)19(2)3/h5-9,11,13,19,24-26,28,30,32-33H,4,10,12,14-18H2,1-3H3/t24-,25+,26+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | JYNDAPHZRSRSGI-KAHNYGAISA-N |
